Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00970138

Structure

InChI Key MGSUAOQQFDZKHY-UHFFFAOYSA-N
Smiles N#CC1=NC(OC(=O)C)=CN=C1N
InChI
InChI=1/C7H6N4O2/c1-4(12)13-6-3-10-7(9)5(2-8)11-6/h3H,1H3,(H2,9,10)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H6N4O2
Molecular Weight 178.05
AlogP -0.31
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 102.62
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 54798-28-6
NORMAN SUSDAT
PubChem 3016917